Compound Detail
CHEMBL3318911
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Basic Information
| ChEMBL ID | CHEMBL3318911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTCWKPIXTKCOED-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.60
ALogP
5
HBA
3
HBD
102.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.08
Ki 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.08 | 6.825 | 83.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.41 | 4.41 | 39140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 83.0 | nM | 7.08 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
| Trypanosoma brucei brucei | IC50 | = | 270.0 | nM | 6.57 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
| Unchecked | Ki | = | 580.0 | nM | 6.24 | Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD... | 25007262 |
| ADMET | IC50 | = | 39140.0 | nM | 4.41 | Cytotoxicity against HEK cells after 16 hrs by resazurin-based fluorescence assa... | 25007262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25007262 | 10.1021/jm500483b | Trypanosoma brucei brucei | 5 |
| 25007262 | 10.1021/jm500483b | Mus musculus | 3 |
| 25007262 | 10.1021/jm500483b | Unchecked | 1 |
| 25007262 | 10.1021/jm500483b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine